ICODE-ADC/lammps
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add documentation for sublo/subhi extracted flags. add corresponding entries to get data type.

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Axel Kohlmeyer
2020-11-19 19:20:02 -05:00
parent 371b1a80e3
commit 2d69051cdf
3 changed files with 40 additions and 0 deletions
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22
src/library.cpp
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@ -995,6 +995,10 @@ int lammps_extract_global_datatype(void *handle, const char *name)
if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"sublo") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"subhi") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"sublo_lambda") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"subhi_lambda") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"boxxlo") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"boxxhi") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"boxylo") == 0) return LAMMPS_DOUBLE;
@ -1159,6 +1163,22 @@ report the "native" data type. The following tables are provided:
- double
- 1
- upper box boundary in z-direction. See :doc:`create_box`.
* - sublo
- double
- 3
- subbox lower boundaries
* - subhi
- double
- 3
- subbox upper boundaries
* - sublo_lambda
- double
- 3
- subbox lower boundaries in fractional coordinates (for triclinic cells)
* - subhi_lambda
- double
- 3
- subbox upper boundaries in fractional coordinates (for triclinic cells)
* - periodicity
- int
- 3
@ -1352,6 +1372,8 @@ void *lammps_extract_global(void *handle, const char *name)
if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi;
if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo;
if (strcmp(name,"subhi") == 0) return (void *) lmp->domain->subhi;
if (strcmp(name,"sublo_lambda") == 0) return (void *) lmp->domain->sublo_lamda;
if (strcmp(name,"subhi_lambda") == 0) return (void *) lmp->domain->subhi_lamda;
if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0];
if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0];
if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1];